N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide

C13H23N3O2S — CID 71993229

IUPACN-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
SMILESCCSCCC(C)NC(=O)c1c(C)nn(C)c1OC
InChIInChI=1S/C13H23N3O2S/c1-6-19-8-7-9(2)14-12(17)11-10(3)15-16(4)13(11)18-5/h9H,6-8H2,1-5H3,(H,14,17)
InChIKeyQOVUAAGCPDLRIW-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.00
Rot. Bonds7

About N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide

N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 71993229) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
PubChem CID71993229
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
SMILESCCSCCC(C)NC(=O)c1c(C)nn(C)c1OC
InChIInChI=1S/C13H23N3O2S/c1-6-19-8-7-9(2)14-12(17)11-10(3)15-16(4)13(11)18-5/h9H,6-8H2,1-5H3,(H,14,17)
InChIKeyQOVUAAGCPDLRIW-UHFFFAOYSA-N
XLogP2.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide (CID 71993229) is N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide is CCSCCC(C)NC(=O)c1c(C)nn(C)c1OC.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is QOVUAAGCPDLRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-6-19-8-7-9(2)14-12(17)11-10(3)15-16(4)13(11)18-5/h9H,6-8H2,1-5H3,(H,14,17).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 71993229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).